6A66
 
 | | Placental protein 13/galectin-13 variant R53H with Tris | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Galactoside-binding soluble lectin 13 | | Authors: | Su, J.Y. | | Deposit date: | 2018-06-26 | | Release date: | 2018-12-26 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Resetting the ligand binding site of placental protein 13/galectin-13 recovers its ability to bind lactose
Biosci. Rep., 38, 2018
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6A1X
 | | Charcot-Leyden crystal protein/Galectin-10 variant W127A | | Descriptor: | Galectin-10 | | Authors: | Su, J. | | Deposit date: | 2018-06-08 | | Release date: | 2018-12-26 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Identification of key amino acid residues determining ligand binding specificity, homodimerization and cellular distribution of human galectin-10
Glycobiology, 29, 2019
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3D5M
 | | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | | Descriptor: | N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2008-05-16 | | Release date: | 2009-05-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
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6MK0
 | | Integrin AlphaVBeta3 ectodomain bound to antagonist TDI-4161 | | Descriptor: | (2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | van Agthoven, J, Arnaout, M.A. | | Deposit date: | 2018-09-24 | | Release date: | 2019-09-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.005 Å) | | Cite: | Novel Pure alphaVbeta3 Integrin Antagonists That Do Not Induce Receptor Extension, Prime the Receptor, or Enhance Angiogenesis at Low Concentrations
Acs Pharmacol Transl Sci, 2, 2019
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5URA
 | | Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP7 | | Descriptor: | (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid, Fatty acid-binding protein, brain, ... | | Authors: | Hsu, H.-C, Li, H. | | Deposit date: | 2017-02-09 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85002172 Å) | | Cite: | The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites.
Biochemistry, 56, 2017
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3CVK
 | | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | | Descriptor: | N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro -1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2008-04-18 | | Release date: | 2009-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
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3D28
 | | Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor | | Descriptor: | (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase | | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | | Deposit date: | 2008-05-07 | | Release date: | 2009-05-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
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3CWJ
 | | Crystal structure of hcv ns5b polymerase with a novel pyridazinone inhibitor | | Descriptor: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | | Deposit date: | 2008-04-21 | | Release date: | 2009-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase
Bioorg.Med.Chem.Lett., 18, 2008
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5UR9
 | | Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP5 | | Descriptor: | (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid, Fatty acid-binding protein, epidermal, ... | | Authors: | Hsu, H.-C, Li, H. | | Deposit date: | 2017-02-09 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.19800353 Å) | | Cite: | The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites.
Biochemistry, 56, 2017
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2DU9
 | | crystal structure of the transcriptional factor from C.glutamicum | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Predicted transcriptional regulators | | Authors: | Gao, Y, Yao, M, Tanaka, I. | | Deposit date: | 2006-07-20 | | Release date: | 2007-07-24 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | The structures of transcription factor CGL2947 from Corynebacterium glutamicum in two crystal forms: A novel homodimer assembling and the implication for effector-binding mode
Protein Sci., 16, 2007
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3CO9
 | | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | | Descriptor: | N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | | Deposit date: | 2008-03-27 | | Release date: | 2009-02-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
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3GYN
 | | Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor | | Descriptor: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | Deposit date: | 2009-04-04 | | Release date: | 2009-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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6L3X
 | | Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo | | Descriptor: | ATP-dependent Clp protease proteolytic subunit, [(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid | | Authors: | Luo, Y.F, Bao, R, Ju, Y, He, L.H. | | Deposit date: | 2019-10-15 | | Release date: | 2020-08-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3054 Å) | | Cite: | Discovery of Novel Peptidomimetic Boronate ClpP Inhibitors with Noncanonical Enzyme Mechanism as Potent Virulence Blockersin Vitroandin Vivo.
J.Med.Chem., 63, 2020
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6MT0
 | | Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolodihydropyrrolone inhibitor | | Descriptor: | 3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Mohr, C. | | Deposit date: | 2018-10-18 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of ( R)-8-(6-Methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4- b]pyrrol-2-yl)-3-(1-methylcyclopropyl)-2-((1-methylcyclopropyl)amino)quinazolin-4(3 H)-one, a Potent and Selective Pim-1/2 Kinase Inhibitor for Hematological Malignancies.
J. Med. Chem., 62, 2019
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3SR9
 | | Crystal structure of mouse PTPsigma | | Descriptor: | Receptor-type tyrosine-protein phosphatase S | | Authors: | Wang, J, Hou, L, Li, J, Ding, J. | | Deposit date: | 2011-07-07 | | Release date: | 2012-05-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insights into the homology and differences between mouse protein tyrosine phosphatase-sigma and human protein tyrosine phosphatase-sigma
Acta Biochim.Biophys.Sin., 43, 2011
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2DI3
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7XMN
 | | Structure of SARS-CoV-2 ORF8 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Maltodextrin-binding protein, ... | | Authors: | Chen, X, Xu, W. | | Deposit date: | 2022-04-26 | | Release date: | 2023-05-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Glycosylated, Lipid-Binding, CDR-Like Domains of SARS-CoV-2 ORF8 Indicate Unique Sites of Immune Regulation.
Microbiol Spectr, 11, 2023
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6LN1
 | | A natural inhibitor of DYRK1A for treatment of diabetes mellitus | | Descriptor: | 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C. | | Deposit date: | 2019-12-28 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.699 Å) | | Cite: | A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes.
Clin Transl Med, 11, 2021
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6LJP
 | | Crystal structure of human galectin-16 | | Descriptor: | Galectin-16 | | Authors: | Su, J. | | Deposit date: | 2019-12-17 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human galectin-16 has a pseudo ligand binding site and plays a role in regulating c-Rel-mediated lymphocyte activity.
Biochim Biophys Acta Gen Subj, 1865, 2020
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6LJQ
 | | human galectin-16 R55N | | Descriptor: | Galectin-16, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Su, J. | | Deposit date: | 2019-12-17 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Human galectin-16 has a pseudo ligand binding site and plays a role in regulating c-Rel-mediated lymphocyte activity.
Biochim Biophys Acta Gen Subj, 1865, 2020
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6LJR
 | | human galectin-16 R55N/H57R | | Descriptor: | Galectin-16, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Su, J. | | Deposit date: | 2019-12-17 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human galectin-16 has a pseudo ligand binding site and plays a role in regulating c-Rel-mediated lymphocyte activity.
Biochim Biophys Acta Gen Subj, 1865, 2020
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2M9L
 | | Solution structure of protoxin-1 | | Descriptor: | Beta-theraphotoxin-Tp1a | | Authors: | Daly, N. | | Deposit date: | 2013-06-13 | | Release date: | 2014-04-30 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | A tarantula-venom peptide antagonizes the TRPA1 nociceptor ion channel by binding to the S1-S4 gating domain.
Curr.Biol., 24, 2014
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6AQ1
 | | The crystal structure of human FABP3 | | Descriptor: | Fatty acid-binding protein, heart, PALMITIC ACID, ... | | Authors: | Hsu, H.C, Li, H. | | Deposit date: | 2017-08-18 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.40000093 Å) | | Cite: | SAR studies on truxillic acid mono esters as a new class of antinociceptive agents targeting fatty acid binding proteins.
Eur J Med Chem, 154, 2018
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8X5D
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2Y2T
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